# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2253 data_global # 1. SUBMISSION DETAILS _publ_contact_author ; Dr Cheryl Sacht Department of Chemistry Rhodes University PO Box 94 Grahamstown 6140 South Africa ; _publ_contact_author_phone 'Intl-27-46-6038260' _publ_contact_author_fax 'Intl-27-46-6225109' _publ_contact_author_email 'c.sacht@ru.ac.za' _publ_requested_journal 'J. Chem. Soc. Dalton Transactions' _publ_requested_coeditor_name ? _publ_contact_letter ; Please consider this CIF file as supplementary material for our submission to J. Chem. Soc. Dalton Transactions. The cif files passed the Chester checkcif routine and gave satisfactory printcif files. The checkcif results and our comments are included for your convenience. ; #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ? _journal_techeditor_code ? _journal_techeditor_notes ? _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== #TITLE AND AUTHOR LIST _publ_section_title ; Synthesis, characterisation and coordination chemistry of novel chiral N,N- dialkyl-N'-menthyloxycarbonylthioureas. Crystal and molecular structures of N,N-diethyl-N'-(-)-(1R)-menthyloxycarbonylthiourea and cis-S,S-[PtCl(DMSO)(L)], [where HL = N-morpholino-N'-(+)-(1R)-menthyloxycarbonylthiourea or N,N-diethyl-N'-benzoylthiourea] . ; loop_ _publ_author_name _publ_author_address 'Sacht, Cheryl' ; Department of Chemistry Rhodes University Grahamstown 6140 South Africa ; 'Datt, Michael S.' ; Department of Chemistry Rhodes University, PO Box 94 Grahamstown 6140 South Africa ; 'Otto, Stefanus' ; Department of Chemistry University of the Free State Bloemfontein 9300 South Africa ; 'Roodt, Andreas' ; Department of Chemistry University of the Free State Bloemfontein 9300 South Africa ; #============================================================================== data_compound1 #(See text) _audit_creation_method SHELXL-97 _chemical_name_systematic ; N,N-diethyl-N'-(-)-(1R)-menthyloxycarbonylthiourea ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H60 N4 O4 S2' _chemical_formula_weight 628.96 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P2(1)' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 8.8890(10) _cell_length_b 13.2070(10) _cell_length_c 16.9110(10) _cell_angle_alpha 90.00 _cell_angle_beta 100.510(10) _cell_angle_gamma 90.00 _cell_volume 1952.0(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 15 _cell_measurement_theta_min 12 _cell_measurement_theta_max 23 _exptl_crystal_description 'Prism' _exptl_crystal_colour 'Colourless' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'Not measured' _exptl_crystal_density_diffrn 1.070 _exptl_crystal_density_method 'Not measured' _exptl_crystal_F_000 688 _exptl_absorpt_coefficient_mu 0.172 _exptl_absorpt_correction_type None _exptl_absorpt_correction_T_min 0.943 _exptl_absorpt_correction_T_max 0.983 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Syntex P-1' _diffrn_measurement_method 'theta/2theta' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.4 _diffrn_reflns_number 2769 _diffrn_reflns_av_R_equivalents 0.0127 _diffrn_reflns_av_sigmaI/netI 0.0240 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 26.02 _reflns_number_total 2769 _reflns_number_gt 2731 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Syntex P-1 software' _computing_cell_refinement 'Syntex P-1 software' _computing_data_reduction 'Profit (Streltsov & Zavodnik, 1989)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP II (Johnson, 1976)' _computing_publication_material 'WORD' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc' _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.3540P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'Riding model or placed from Fourier map' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.18(11) _refine_ls_number_reflns 2769 _refine_ls_number_parameters 398 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0393 _refine_ls_R_factor_gt 0.0385 _refine_ls_wR_factor_ref 0.0938 _refine_ls_wR_factor_gt 0.0925 _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_restrained_S_all 1.058 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.43163(13) 0.70562(8) 0.55243(6) 0.0644(3) Uani 1 d . . . O11 O 0.3582(3) 0.6448(3) 0.30047(17) 0.0686(8) Uani 1 d . . . O12 O 0.1915(3) 0.7753(2) 0.28885(15) 0.0671(9) Uani 1 d . . . N11 N 0.2593(4) 0.7038(3) 0.4072(2) 0.0512(9) Uani 1 d . . . H1 H 0.238(4) 0.750(3) 0.420(2) 0.032(12) Uiso 1 d . . . N12 N 0.3393(3) 0.5461(3) 0.45956(18) 0.0446(8) Uani 1 d . . . C11 C 0.3426(4) 0.6459(3) 0.4695(2) 0.0464(10) Uani 1 d . . . C12 C 0.2780(5) 0.7026(4) 0.3286(2) 0.0512(10) Uani 1 d . . . C13 C 0.4354(4) 0.4809(3) 0.5181(3) 0.0582(11) Uani 1 d . . . H13A H 0.5263 0.5180 0.5422 0.103(2) Uiso 1 calc R . . H13B H 0.4677 0.4228 0.4903 0.103(2) Uiso 1 calc R . . C14 C 0.3549(6) 0.4444(5) 0.5834(3) 0.0880(17) Uani 1 d . . . H14A H 0.4155 0.3931 0.6144 0.103(2) Uiso 1 calc R . . H14B H 0.2571 0.4166 0.5598 0.103(2) Uiso 1 calc R . . H14C H 0.3404 0.5001 0.6177 0.103(2) Uiso 1 calc R . . C15 C 0.2203(5) 0.4920(3) 0.4020(3) 0.0565(11) Uani 1 d . . . H15A H 0.1537 0.5416 0.3710 0.103(2) Uiso 1 calc R . . H15B H 0.1585 0.4521 0.4322 0.103(2) Uiso 1 calc R . . C16 C 0.2836(6) 0.4229(5) 0.3446(3) 0.0784(14) Uani 1 d . . . H16A H 0.2007 0.3940 0.3071 0.103(2) Uiso 1 calc R . . H16B H 0.3421 0.3697 0.3744 0.103(2) Uiso 1 calc R . . H16C H 0.3483 0.4611 0.3160 0.103(2) Uiso 1 calc R . . C1A C 0.1846(5) 0.7808(4) 0.2019(2) 0.0646(13) Uani 1 d . . . H1A H 0.2752 0.7482 0.1878 0.103(2) Uiso 1 calc R . . C1B C 0.0447(6) 0.7276(4) 0.1614(3) 0.0787(14) Uani 1 d . . . H1BA H -0.0434 0.7558 0.1800 0.103(2) Uiso 1 calc R . . H1BB H 0.0520 0.6566 0.1763 0.103(2) Uiso 1 calc R . . C1C C 0.0204(7) 0.7362(4) 0.0703(3) 0.0859(15) Uani 1 d . . . H1C H 0.1091 0.7060 0.0523 0.103(2) Uiso 1 calc R . . C1D C 0.0155(7) 0.8482(4) 0.0489(3) 0.0876(16) Uani 1 d . . . H1DA H 0.0052 0.8555 -0.0089 0.103(2) Uiso 1 calc R . . H1DB H -0.0734 0.8789 0.0650 0.103(2) Uiso 1 calc R . . C1E C 0.1577(6) 0.9028(5) 0.0896(3) 0.0862(16) Uani 1 d . . . H1EA H 0.1490 0.9739 0.0751 0.103(2) Uiso 1 calc R . . H1EB H 0.2454 0.8755 0.0701 0.103(2) Uiso 1 calc R . . C1F C 0.1850(5) 0.8932(4) 0.1816(2) 0.0703(13) Uani 1 d . . . H1F H 0.0960 0.9233 0.1994 0.103(2) Uiso 1 calc R . . C1G C 0.3258(7) 0.9499(6) 0.2251(3) 0.106(2) Uani 1 d . . . H1G H 0.3382 0.9325 0.2822 0.103(2) Uiso 1 calc R . . C1H C 0.4732(7) 0.9189(9) 0.1971(4) 0.168(4) Uani 1 d . . . H1HA H 0.5588 0.9517 0.2301 0.103(2) Uiso 1 calc R . . H1HB H 0.4679 0.9388 0.1421 0.103(2) Uiso 1 calc R . . H1HC H 0.4856 0.8468 0.2017 0.103(2) Uiso 1 calc R . . C1I C 0.3060(10) 1.0628(6) 0.2186(5) 0.165(4) Uani 1 d . . . H1IA H 0.3148 1.0844 0.1655 0.103(2) Uiso 1 calc R . . H1IB H 0.3836 1.0953 0.2572 0.103(2) Uiso 1 calc R . . H1IC H 0.2069 1.0809 0.2291 0.103(2) Uiso 1 calc R . . C1J C -0.1212(9) 0.6817(6) 0.0288(4) 0.138(3) Uani 1 d . . . H1JA H -0.1189 0.6129 0.0474 0.103(2) Uiso 1 calc R . . H1JB H -0.1245 0.6824 -0.0283 0.103(2) Uiso 1 calc R . . H1JC H -0.2103 0.7150 0.0408 0.103(2) Uiso 1 calc R . . S2 S -0.09218(13) 0.42489(9) 0.55690(6) 0.0656(3) Uani 1 d . . . O21 O -0.1312(3) 0.4697(3) 0.30913(16) 0.0660(8) Uani 1 d . . . O22 O -0.3232(3) 0.3557(2) 0.29167(14) 0.0597(8) Uani 1 d . . . N21 N -0.2587(4) 0.4269(3) 0.41066(18) 0.0491(8) Uani 1 d . . . H2 H -0.303(4) 0.370(3) 0.427(2) 0.054(12) Uiso 1 d . . . N22 N -0.1575(4) 0.5822(3) 0.45913(19) 0.0519(9) Uani 1 d . . . C21 C -0.1707(4) 0.4838(3) 0.4718(2) 0.0450(10) Uani 1 d . . . C22 C -0.2266(4) 0.4227(4) 0.3338(2) 0.0495(9) Uani 1 d . . . C23 C -0.2640(5) 0.6397(3) 0.3982(3) 0.0586(11) Uani 1 d . . . H23A H -0.3205 0.6870 0.4256 0.103(2) Uiso 1 calc R . . H23B H -0.3373 0.5929 0.3683 0.103(2) Uiso 1 calc R . . C24 C -0.1880(6) 0.6977(5) 0.3396(3) 0.0800(14) Uani 1 d . . . H24A H -0.2648 0.7277 0.2991 0.103(2) Uiso 1 calc R . . H24B H -0.1263 0.6524 0.3147 0.103(2) Uiso 1 calc R . . H24C H -0.1245 0.7499 0.3677 0.103(2) Uiso 1 calc R . . C25 C -0.0483(5) 0.6441(4) 0.5167(3) 0.0626(12) Uani 1 d . . . H25A H 0.0377 0.6020 0.5404 0.103(2) Uiso 1 calc R . . H25B H -0.0093 0.6985 0.4877 0.103(2) Uiso 1 calc R . . C26 C -0.1193(6) 0.6880(6) 0.5821(3) 0.0991(19) Uani 1 d . . . H26A H -0.0435 0.7250 0.6186 0.103(2) Uiso 1 calc R . . H26B H -0.1596 0.6346 0.6105 0.103(2) Uiso 1 calc R . . H26C H -0.2006 0.7330 0.5593 0.103(2) Uiso 1 calc R . . C2A C -0.3040(5) 0.3349(4) 0.2094(2) 0.0578(11) Uani 1 d . . . H2A H -0.2273 0.3810 0.1947 0.103(2) Uiso 1 calc R . . C2B C -0.2502(6) 0.2278(4) 0.2056(3) 0.0776(14) Uani 1 d . . . H2BA H -0.3211 0.1827 0.2254 0.103(2) Uiso 1 calc R . . H2BB H -0.1509 0.2204 0.2401 0.103(2) Uiso 1 calc R . . C2C C -0.2380(6) 0.1978(4) 0.1194(3) 0.0840(14) Uani 1 d . . . H2C H -0.1618 0.2417 0.1016 0.103(2) Uiso 1 calc R . . C2D C -0.3884(6) 0.2148(5) 0.0649(3) 0.0935(17) Uani 1 d . . . H2DA H -0.4641 0.1693 0.0800 0.103(2) Uiso 1 calc R . . H2DB H -0.3784 0.1991 0.0101 0.103(2) Uiso 1 calc R . . C2E C -0.4426(6) 0.3232(5) 0.0690(3) 0.0854(16) Uani 1 d . . . H2EA H -0.5409 0.3309 0.0336 0.103(2) Uiso 1 calc R . . H2EB H -0.3705 0.3682 0.0501 0.103(2) Uiso 1 calc R . . C2F C -0.4583(5) 0.3538(4) 0.1547(2) 0.0665(12) Uani 1 d . . . H2F H -0.5330 0.3081 0.1719 0.103(2) Uiso 1 calc R . . C2G C -0.5166(6) 0.4627(4) 0.1608(3) 0.0879(16) Uani 1 d . . . H2G H -0.5120 0.4771 0.2180 0.103(2) Uiso 1 calc R . . C2H C -0.4228(9) 0.5425(5) 0.1289(4) 0.128(2) Uani 1 d . . . H2HA H -0.4629 0.6083 0.1376 0.103(2) Uiso 1 calc R . . H2HB H -0.4271 0.5322 0.0723 0.103(2) Uiso 1 calc R . . H2HC H -0.3185 0.5381 0.1564 0.103(2) Uiso 1 calc R . . C2I C -0.6834(7) 0.4711(7) 0.1202(4) 0.140(3) Uani 1 d . . . H2IA H -0.7418 0.4192 0.1404 0.103(2) Uiso 1 calc R . . H2IB H -0.6914 0.4632 0.0632 0.103(2) Uiso 1 calc R . . H2IC H -0.7223 0.5364 0.1314 0.103(2) Uiso 1 calc R . . C2J C -0.1858(8) 0.0891(5) 0.1155(4) 0.136(3) Uani 1 d . . . H2JA H -0.0906 0.0799 0.1520 0.103(2) Uiso 1 calc R . . H2JB H -0.1719 0.0739 0.0617 0.103(2) Uiso 1 calc R . . H2JC H -0.2616 0.0446 0.1301 0.103(2) Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0697(7) 0.0530(7) 0.0620(7) -0.0029(6) -0.0110(5) 0.0003(6) O11 0.0792(19) 0.073(2) 0.0574(17) 0.0143(16) 0.0242(15) 0.0260(18) O12 0.088(2) 0.072(2) 0.0443(16) 0.0184(16) 0.0185(14) 0.0328(19) N11 0.061(2) 0.044(2) 0.049(2) 0.002(2) 0.0087(16) 0.011(2) N12 0.0437(17) 0.042(2) 0.0449(19) 0.0046(16) 0.0007(14) 0.0009(15) C11 0.040(2) 0.046(3) 0.052(2) 0.005(2) 0.0091(18) 0.0024(18) C12 0.057(2) 0.052(3) 0.046(2) 0.013(2) 0.0131(18) 0.009(2) C13 0.054(2) 0.050(3) 0.066(3) 0.009(2) -0.002(2) 0.008(2) C14 0.089(3) 0.094(4) 0.076(3) 0.040(3) 0.001(3) -0.005(3) C15 0.055(2) 0.054(3) 0.058(3) -0.002(2) 0.003(2) -0.003(2) C16 0.092(3) 0.067(3) 0.077(3) -0.009(3) 0.014(3) 0.002(3) C1A 0.083(3) 0.074(3) 0.037(2) 0.014(2) 0.010(2) 0.025(3) C1B 0.112(4) 0.062(3) 0.064(3) 0.002(3) 0.020(3) 0.012(3) C1C 0.104(4) 0.088(4) 0.063(3) -0.008(3) 0.006(3) 0.013(3) C1D 0.116(4) 0.094(4) 0.047(2) 0.009(3) 0.001(3) 0.022(3) C1E 0.112(4) 0.089(4) 0.055(3) 0.028(3) 0.009(3) 0.007(3) C1F 0.082(3) 0.077(3) 0.049(2) 0.014(2) 0.004(2) 0.005(3) C1G 0.109(4) 0.136(6) 0.065(3) 0.026(3) -0.004(3) -0.035(4) C1H 0.092(4) 0.277(12) 0.128(5) 0.051(7) 0.002(4) -0.052(6) C1I 0.221(9) 0.139(7) 0.126(6) 0.004(5) 0.003(6) -0.087(7) C1J 0.184(7) 0.131(6) 0.093(4) -0.022(4) 0.010(4) -0.031(6) S2 0.0797(7) 0.0555(7) 0.0523(6) 0.0061(6) -0.0128(5) -0.0104(6) O21 0.0644(17) 0.076(2) 0.0613(17) -0.0164(16) 0.0214(14) -0.0270(17) O22 0.0700(17) 0.067(2) 0.0398(14) -0.0066(15) 0.0046(13) -0.0244(17) N21 0.0567(18) 0.050(2) 0.0387(17) -0.0025(18) 0.0042(14) -0.012(2) N22 0.0538(19) 0.052(2) 0.049(2) -0.0014(18) 0.0056(16) -0.0020(17) C21 0.046(2) 0.049(3) 0.038(2) -0.0068(19) 0.0050(17) -0.0033(18) C22 0.049(2) 0.049(2) 0.048(2) -0.001(2) 0.0021(18) 0.000(2) C23 0.062(2) 0.051(3) 0.061(3) 0.005(2) 0.007(2) 0.007(2) C24 0.097(3) 0.065(3) 0.076(3) 0.017(3) 0.008(3) 0.005(3) C25 0.067(3) 0.054(3) 0.063(3) -0.009(2) 0.003(2) -0.008(2) C26 0.085(3) 0.109(5) 0.099(4) -0.045(4) 0.007(3) 0.003(4) C2A 0.066(3) 0.063(3) 0.044(2) -0.005(2) 0.0108(19) -0.009(2) C2B 0.081(3) 0.076(3) 0.071(3) -0.007(3) 0.001(2) 0.007(3) C2C 0.089(3) 0.077(3) 0.088(3) -0.025(3) 0.023(3) 0.002(3) C2D 0.107(4) 0.101(4) 0.073(3) -0.042(3) 0.018(3) -0.015(4) C2E 0.100(4) 0.104(4) 0.049(3) -0.018(3) 0.004(2) -0.002(3) C2F 0.074(3) 0.078(3) 0.044(2) -0.006(2) 0.004(2) -0.001(2) C2G 0.114(4) 0.092(4) 0.055(3) 0.001(3) 0.006(3) 0.022(3) C2H 0.193(7) 0.089(4) 0.099(5) 0.012(4) 0.014(4) 0.023(5) C2I 0.134(5) 0.180(8) 0.100(4) 0.006(5) 0.003(4) 0.078(5) C2J 0.164(6) 0.114(6) 0.138(6) -0.033(5) 0.047(5) 0.033(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C11 1.677(4) . ? O11 C12 1.200(5) . ? O12 C12 1.333(5) . ? O12 C1A 1.463(5) . ? N11 C12 1.370(5) . ? N11 C11 1.398(5) . ? N11 H1 0.69(4) . ? N12 C11 1.329(6) . ? N12 C13 1.463(5) . ? N12 C15 1.483(5) . ? C13 C14 1.501(6) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C16 1.514(6) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C1A C1B 1.483(7) . ? C1A C1F 1.524(7) . ? C1A H1A 0.9800 . ? C1B C1C 1.520(6) . ? C1B H1BA 0.9700 . ? C1B H1BB 0.9700 . ? C1C C1J 1.508(8) . ? C1C C1D 1.522(7) . ? C1C H1C 0.9800 . ? C1D C1E 1.508(7) . ? C1D H1DA 0.9700 . ? C1D H1DB 0.9700 . ? C1E C1F 1.536(6) . ? C1E H1EA 0.9700 . ? C1E H1EB 0.9700 . ? C1F C1G 1.527(7) . ? C1F H1F 0.9800 . ? C1G C1I 1.504(11) . ? C1G C1H 1.527(9) . ? C1G H1G 0.9800 . ? C1H H1HA 0.9600 . ? C1H H1HB 0.9600 . ? C1H H1HC 0.9600 . ? C1I H1IA 0.9600 . ? C1I H1IB 0.9600 . ? C1I H1IC 0.9600 . ? C1J H1JA 0.9600 . ? C1J H1JB 0.9600 . ? C1J H1JC 0.9600 . ? S2 C21 1.673(4) . ? O21 C22 1.186(5) . ? O22 C22 1.343(5) . ? O22 C2A 1.458(4) . ? N21 C22 1.382(5) . ? N21 C21 1.396(5) . ? N21 H2 0.92(4) . ? N22 C21 1.326(6) . ? N22 C23 1.477(5) . ? N22 C25 1.488(5) . ? C23 C24 1.506(6) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 C26 1.487(6) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C2A C2B 1.499(7) . ? C2A C2F 1.528(6) . ? C2A H2A 0.9800 . ? C2B C2C 1.533(6) . ? C2B H2BA 0.9700 . ? C2B H2BB 0.9700 . ? C2C C2D 1.496(7) . ? C2C C2J 1.514(8) . ? C2C H2C 0.9800 . ? C2D C2E 1.517(8) . ? C2D H2DA 0.9700 . ? C2D H2DB 0.9700 . ? C2E C2F 1.535(6) . ? C2E H2EA 0.9700 . ? C2E H2EB 0.9700 . ? C2F C2G 1.539(7) . ? C2F H2F 0.9800 . ? C2G C2H 1.504(8) . ? C2G C2I 1.520(7) . ? C2G H2G 0.9800 . ? C2H H2HA 0.9600 . ? C2H H2HB 0.9600 . ? C2H H2HC 0.9600 . ? C2I H2IA 0.9600 . ? C2I H2IB 0.9600 . ? C2I H2IC 0.9600 . ? C2J H2JA 0.9600 . ? C2J H2JB 0.9600 . ? C2J H2JC 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C12 O12 C1A 117.2(3) . . ? C12 N11 C11 125.6(4) . . ? C12 N11 H1 113(3) . . ? C11 N11 H1 113(3) . . ? C11 N12 C13 120.1(4) . . ? C11 N12 C15 123.8(3) . . ? C13 N12 C15 114.7(3) . . ? N12 C11 N11 116.8(4) . . ? N12 C11 S1 124.6(3) . . ? N11 C11 S1 118.5(3) . . ? O11 C12 O12 126.0(4) . . ? O11 C12 N11 125.3(4) . . ? O12 C12 N11 108.7(4) . . ? N12 C13 C14 112.9(3) . . ? N12 C13 H13A 109.0 . . ? C14 C13 H13A 109.0 . . ? N12 C13 H13B 109.0 . . ? C14 C13 H13B 109.0 . . ? H13A C13 H13B 107.8 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N12 C15 C16 114.0(3) . . ? N12 C15 H15A 108.8 . . ? C16 C15 H15A 108.8 . . ? N12 C15 H15B 108.8 . . ? C16 C15 H15B 108.8 . . ? H15A C15 H15B 107.7 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? O12 C1A C1B 108.6(4) . . ? O12 C1A C1F 105.8(4) . . ? C1B C1A C1F 113.2(4) . . ? O12 C1A H1A 109.7 . . ? C1B C1A H1A 109.7 . . ? C1F C1A H1A 109.7 . . ? C1A C1B C1C 112.6(4) . . ? C1A C1B H1BA 109.1 . . ? C1C C1B H1BA 109.1 . . ? C1A C1B H1BB 109.1 . . ? C1C C1B H1BB 109.1 . . ? H1BA C1B H1BB 107.8 . . ? C1J C1C C1B 112.9(5) . . ? C1J C1C C1D 111.6(5) . . ? C1B C1C C1D 107.8(4) . . ? C1J C1C H1C 108.1 . . ? C1B C1C H1C 108.1 . . ? C1D C1C H1C 108.1 . . ? C1E C1D C1C 111.8(4) . . ? C1E C1D H1DA 109.3 . . ? C1C C1D H1DA 109.3 . . ? C1E C1D H1DB 109.3 . . ? C1C C1D H1DB 109.3 . . ? H1DA C1D H1DB 107.9 . . ? C1D C1E C1F 112.8(4) . . ? C1D C1E H1EA 109.0 . . ? C1F C1E H1EA 109.0 . . ? C1D C1E H1EB 109.0 . . ? C1F C1E H1EB 109.0 . . ? H1EA C1E H1EB 107.8 . . ? C1A C1F C1G 113.9(4) . . ? C1A C1F C1E 107.5(4) . . ? C1G C1F C1E 114.3(4) . . ? C1A C1F H1F 106.9 . . ? C1G C1F H1F 106.9 . . ? C1E C1F H1F 106.9 . . ? C1I C1G C1F 112.1(6) . . ? C1I C1G C1H 109.8(7) . . ? C1F C1G C1H 113.2(6) . . ? C1I C1G H1G 107.1 . . ? C1F C1G H1G 107.1 . . ? C1H C1G H1G 107.1 . . ? C1G C1H H1HA 109.5 . . ? C1G C1H H1HB 109.5 . . ? H1HA C1H H1HB 109.5 . . ? C1G C1H H1HC 109.5 . . ? H1HA C1H H1HC 109.5 . . ? H1HB C1H H1HC 109.5 . . ? C1G C1I H1IA 109.5 . . ? C1G C1I H1IB 109.5 . . ? H1IA C1I H1IB 109.5 . . ? C1G C1I H1IC 109.5 . . ? H1IA C1I H1IC 109.5 . . ? H1IB C1I H1IC 109.5 . . ? C1C C1J H1JA 109.5 . . ? C1C C1J H1JB 109.5 . . ? H1JA C1J H1JB 109.5 . . ? C1C C1J H1JC 109.5 . . ? H1JA C1J H1JC 109.5 . . ? H1JB C1J H1JC 109.5 . . ? C22 O22 C2A 117.1(3) . . ? C22 N21 C21 122.3(3) . . ? C22 N21 H2 115(2) . . ? C21 N21 H2 116(2) . . ? C21 N22 C23 123.5(3) . . ? C21 N22 C25 120.0(4) . . ? C23 N22 C25 115.7(4) . . ? N22 C21 N21 117.5(4) . . ? N22 C21 S2 124.0(3) . . ? N21 C21 S2 118.5(3) . . ? O21 C22 O22 126.0(4) . . ? O21 C22 N21 126.4(4) . . ? O22 C22 N21 107.7(3) . . ? N22 C23 C24 114.4(4) . . ? N22 C23 H23A 108.7 . . ? C24 C23 H23A 108.7 . . ? N22 C23 H23B 108.7 . . ? C24 C23 H23B 108.7 . . ? H23A C23 H23B 107.6 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C26 C25 N22 112.7(4) . . ? C26 C25 H25A 109.0 . . ? N22 C25 H25A 109.0 . . ? C26 C25 H25B 109.0 . . ? N22 C25 H25B 109.0 . . ? H25A C25 H25B 107.8 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? O22 C2A C2B 108.2(4) . . ? O22 C2A C2F 107.4(3) . . ? C2B C2A C2F 112.8(4) . . ? O22 C2A H2A 109.5 . . ? C2B C2A H2A 109.5 . . ? C2F C2A H2A 109.5 . . ? C2A C2B C2C 111.3(4) . . ? C2A C2B H2BA 109.4 . . ? C2C C2B H2BA 109.4 . . ? C2A C2B H2BB 109.4 . . ? C2C C2B H2BB 109.4 . . ? H2BA C2B H2BB 108.0 . . ? C2D C2C C2J 111.2(5) . . ? C2D C2C C2B 109.7(4) . . ? C2J C2C C2B 111.3(5) . . ? C2D C2C H2C 108.2 . . ? C2J C2C H2C 108.2 . . ? C2B C2C H2C 108.2 . . ? C2C C2D C2E 111.7(5) . . ? C2C C2D H2DA 109.3 . . ? C2E C2D H2DA 109.3 . . ? C2C C2D H2DB 109.3 . . ? C2E C2D H2DB 109.3 . . ? H2DA C2D H2DB 107.9 . . ? C2D C2E C2F 112.1(4) . . ? C2D C2E H2EA 109.2 . . ? C2F C2E H2EA 109.2 . . ? C2D C2E H2EB 109.2 . . ? C2F C2E H2EB 109.2 . . ? H2EA C2E H2EB 107.9 . . ? C2A C2F C2E 107.6(4) . . ? C2A C2F C2G 112.9(4) . . ? C2E C2F C2G 113.5(4) . . ? C2A C2F H2F 107.5 . . ? C2E C2F H2F 107.5 . . ? C2G C2F H2F 107.5 . . ? C2H C2G C2I 110.2(5) . . ? C2H C2G C2F 114.6(5) . . ? C2I C2G C2F 110.6(5) . . ? C2H C2G H2G 107.0 . . ? C2I C2G H2G 107.0 . . ? C2F C2G H2G 107.0 . . ? C2G C2H H2HA 109.5 . . ? C2G C2H H2HB 109.5 . . ? H2HA C2H H2HB 109.5 . . ? C2G C2H H2HC 109.5 . . ? H2HA C2H H2HC 109.5 . . ? H2HB C2H H2HC 109.5 . . ? C2G C2I H2IA 109.5 . . ? C2G C2I H2IB 109.5 . . ? H2IA C2I H2IB 109.5 . . ? C2G C2I H2IC 109.5 . . ? H2IA C2I H2IC 109.5 . . ? H2IB C2I H2IC 109.5 . . ? C2C C2J H2JA 109.5 . . ? C2C C2J H2JB 109.5 . . ? H2JA C2J H2JB 109.5 . . ? C2C C2J H2JC 109.5 . . ? H2JA C2J H2JC 109.5 . . ? H2JB C2J H2JC 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O21 C22 O22 C2A 3.3(6) . . . . ? C2G C2F C2A O22 58.8(5) . . . . ? O21 C22 C21 S2 -109.3(4) . . . . ? C23 N22 C21 N21 19.5(6) . . . . ? O11 C12 O12 C1A 4.7(7) . . . . ? C1G C1F C1A O12 59.2(5) . . . . ? O11 C12 C11 S1 115.0(4) . . . . ? C15 N12 C11 N11 -19.7(6) . . . . ? _diffrn_measured_fraction_theta_max 0.688 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_full 0.688 _refine_diff_density_max 0.139 _refine_diff_density_min -0.145 _refine_diff_density_rms 0.029 #===========================================================================END data_compound2 #(See text) _audit_creation_method SHELXL-97 _chemical_name_systematic ; Chlorodimethylsulfoxide(N-morpholino-N'-(+)-(1R)-menthyloxycarbonylthioureato) platinum(II) ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H33 Cl N2 O4 Pt S2' _chemical_formula_weight 638.14 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P2(1)2(1)2(1)' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 9.8964(6) _cell_length_b 13.2721(8) _cell_length_c 18.0016(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2364.4(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 188 _cell_measurement_theta_min 3.02 _cell_measurement_theta_max 22.71 _exptl_crystal_description 'Prism' _exptl_crystal_colour 'Yellow' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas 'Not measured' _exptl_crystal_density_diffrn 1.793 _exptl_crystal_density_method 'Not measured' _exptl_crystal_F_000 1264 _exptl_absorpt_coefficient_mu 6.249 _exptl_absorpt_correction_type 'Empirical' _exptl_absorpt_correction_T_min 0.1889 _exptl_absorpt_correction_T_max 0.6348 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector-Siemens Smart CCD 1K' _diffrn_measurement_method '/w scans' _diffrn_detector_area_resol_mean 0.75 _diffrn_standards_number 'First 50 frames repeated at end of data collection' _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 'None' _diffrn_reflns_number 15355 _diffrn_reflns_av_R_equivalents 0.0369 _diffrn_reflns_av_sigmaI/netI 0.0496 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.91 _diffrn_reflns_theta_max 28.30 _reflns_number_total 5462 _reflns_number_gt 4771 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker Smart' _computing_cell_refinement 'Bruker Smart' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP II (Johnson, 1976)' _computing_publication_material 'WORD' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc' _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0146P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'Riding model' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.013(6) _refine_ls_number_reflns 5462 _refine_ls_number_parameters 259 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0393 _refine_ls_R_factor_gt 0.0296 _refine_ls_wR_factor_ref 0.0565 _refine_ls_wR_factor_gt 0.0535 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.040 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.845098(18) 0.116974(13) 0.100835(11) 0.03629(6) Uani 1 d . . . Cl1 Cl 0.76361(16) -0.02737(12) 0.04265(11) 0.0751(5) Uani 1 d . . . S1 S 0.92915(12) 0.25400(10) 0.15926(8) 0.0443(3) Uani 1 d . . . S2 S 0.63908(11) 0.17092(9) 0.11839(6) 0.0366(3) Uani 1 d . . . O11 O 1.0310(3) 0.0616(3) 0.0794(2) 0.0611(12) Uani 1 d . . . O12 O 1.2491(3) 0.0473(2) 0.06271(19) 0.0406(8) Uani 1 d . . . O2 O 0.6231(3) 0.2665(3) 0.1572(2) 0.0568(11) Uani 1 d . . . N11 N 1.1861(4) 0.1789(3) 0.1268(2) 0.0346(10) Uani 1 d . . . N12 N 1.1677(4) 0.3198(3) 0.1970(3) 0.0493(11) Uani 1 d . . . C11 C 1.1040(5) 0.2459(4) 0.1600(3) 0.0350(11) Uani 1 d . . . C12 C 1.1458(4) 0.0982(3) 0.0913(3) 0.0346(10) Uani 1 d . . . C13 C 1.1030(5) 0.4065(4) 0.2327(3) 0.0559(16) Uani 1 d . . . H13A H 1.1284 0.4095 0.2847 0.072(3) Uiso 1 calc R . . H13B H 1.0055 0.4001 0.2297 0.072(3) Uiso 1 calc R . . C14 C 1.1484(7) 0.5011(4) 0.1932(4) 0.0656(16) Uani 1 d . . . H14A H 1.1150 0.4999 0.1426 0.072(3) Uiso 1 calc R . . H14B H 1.1093 0.5592 0.2178 0.072(3) Uiso 1 calc R . . O13 O 1.2899(4) 0.5113(3) 0.1921(3) 0.0678(12) Uani 1 d . . . C15 C 1.3545(6) 0.4273(5) 0.1587(4) 0.0699(18) Uani 1 d . . . H15A H 1.4517 0.4362 0.1612 0.072(3) Uiso 1 calc R . . H15B H 1.3289 0.4235 0.1068 0.072(3) Uiso 1 calc R . . C16 C 1.3161(5) 0.3299(4) 0.1974(4) 0.0582(16) Uani 1 d . . . H16A H 1.3568 0.2731 0.1718 0.072(3) Uiso 1 calc R . . H16B H 1.3491 0.3305 0.2481 0.072(3) Uiso 1 calc R . . C21 C 0.5402(5) 0.0801(4) 0.1635(3) 0.0518(14) Uani 1 d . . . H21A H 0.5745 0.0693 0.2127 0.072(3) Uiso 1 calc R . . H21B H 0.5436 0.0180 0.1361 0.072(3) Uiso 1 calc R . . H21C H 0.4484 0.1031 0.1663 0.072(3) Uiso 1 calc R . . C22 C 0.5557(6) 0.1795(5) 0.0314(3) 0.0629(17) Uani 1 d . . . H22A H 0.4627 0.1972 0.0391 0.072(3) Uiso 1 calc R . . H22B H 0.5607 0.1157 0.0064 0.072(3) Uiso 1 calc R . . H22C H 0.5986 0.2301 0.0015 0.072(3) Uiso 1 calc R . . C1A C 1.2245(5) -0.0362(3) 0.0114(3) 0.0349(11) Uani 1 d . . . H1A H 1.1318 -0.0609 0.0176 0.072(3) Uiso 1 calc R . . C1B C 1.2428(5) 0.0051(4) -0.0668(3) 0.0418(12) Uani 1 d . . . H1B1 H 1.3320 0.0349 -0.0712 0.072(3) Uiso 1 calc R . . H1B2 H 1.1765 0.0576 -0.0757 0.072(3) Uiso 1 calc R . . C1C C 1.2266(5) -0.0781(4) -0.1256(3) 0.0456(13) Uani 1 d . . . H1C H 1.1345 -0.1047 -0.1220 0.072(3) Uiso 1 calc R . . C1D C 1.3234(6) -0.1624(4) -0.1081(3) 0.0544(14) Uani 1 d . . . H1D1 H 1.4152 -0.1383 -0.1146 0.072(3) Uiso 1 calc R . . H1D2 H 1.3089 -0.2170 -0.1430 0.072(3) Uiso 1 calc R . . C1E C 1.3074(6) -0.2024(4) -0.0298(3) 0.0491(14) Uani 1 d . . . H1E1 H 1.3742 -0.2546 -0.0213 0.072(3) Uiso 1 calc R . . H1E2 H 1.2187 -0.2327 -0.0248 0.072(3) Uiso 1 calc R . . C1F C 1.3238(4) -0.1200(3) 0.0295(2) 0.0368(10) Uani 1 d . . . H1F H 1.4149 -0.0920 0.0241 0.072(3) Uiso 1 calc R . . C1G C 1.3108(5) -0.1588(4) 0.1100(3) 0.0530(14) Uani 1 d . . . H1G H 1.3156 -0.0995 0.1423 0.072(3) Uiso 1 calc R . . C1H C 1.4292(7) -0.2255(5) 0.1309(4) 0.080(2) Uani 1 d . . . H1H1 H 1.4267 -0.2391 0.1832 0.072(3) Uiso 1 calc R . . H1H2 H 1.5122 -0.1918 0.1188 0.072(3) Uiso 1 calc R . . H1H3 H 1.4238 -0.2877 0.1039 0.072(3) Uiso 1 calc R . . C1I C 1.1760(7) -0.2093(5) 0.1259(4) 0.084(2) Uani 1 d . . . H1I1 H 1.1704 -0.2715 0.0989 0.072(3) Uiso 1 calc R . . H1I2 H 1.1037 -0.1656 0.1108 0.072(3) Uiso 1 calc R . . H1I3 H 1.1686 -0.2227 0.1782 0.072(3) Uiso 1 calc R . . C1J C 1.2453(6) -0.0361(5) -0.2028(3) 0.071(2) Uani 1 d . . . H1J1 H 1.1882 0.0217 -0.2092 0.072(3) Uiso 1 calc R . . H1J2 H 1.2217 -0.0866 -0.2387 0.072(3) Uiso 1 calc R . . H1J3 H 1.3380 -0.0168 -0.2096 0.072(3) Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02751(8) 0.03324(9) 0.04812(11) -0.00744(10) 0.00561(9) -0.00193(9) Cl1 0.0526(9) 0.0525(9) 0.1201(15) -0.0414(10) 0.0055(9) -0.0112(7) S1 0.0304(6) 0.0412(7) 0.0613(9) -0.0191(6) 0.0036(6) 0.0007(5) S2 0.0276(6) 0.0380(6) 0.0442(7) 0.0023(5) 0.0016(5) 0.0002(5) O11 0.0269(17) 0.047(2) 0.109(4) -0.034(2) 0.014(2) -0.0012(17) O12 0.0260(16) 0.040(2) 0.056(2) -0.0182(17) -0.0021(15) 0.0040(15) O2 0.032(2) 0.047(2) 0.092(3) -0.020(2) 0.0066(19) 0.0032(16) N11 0.029(2) 0.034(2) 0.041(2) -0.0045(17) -0.0020(16) 0.0028(16) N12 0.035(2) 0.043(2) 0.071(3) -0.022(2) -0.002(2) 0.003(2) C11 0.039(3) 0.033(3) 0.034(3) 0.001(2) -0.002(2) 0.002(2) C12 0.029(2) 0.031(2) 0.043(3) -0.003(2) 0.002(2) 0.004(2) C13 0.044(3) 0.048(4) 0.076(4) -0.030(3) 0.002(3) 0.006(2) C14 0.062(4) 0.042(3) 0.093(5) -0.018(3) -0.017(4) 0.011(3) O13 0.057(2) 0.049(2) 0.097(3) -0.016(2) -0.009(2) -0.005(2) C15 0.042(3) 0.075(4) 0.093(5) -0.019(4) 0.007(4) -0.006(3) C16 0.030(3) 0.053(4) 0.093(5) -0.021(3) -0.010(3) 0.004(2) C21 0.037(3) 0.056(3) 0.062(4) 0.017(3) 0.007(3) -0.009(3) C22 0.055(4) 0.083(5) 0.051(4) 0.017(3) -0.010(3) -0.001(3) C1A 0.029(2) 0.033(3) 0.043(3) -0.017(2) 0.002(2) 0.000(2) C1B 0.039(3) 0.041(3) 0.046(3) -0.004(2) -0.002(2) 0.001(2) C1C 0.043(3) 0.051(3) 0.043(3) -0.012(2) 0.004(2) -0.006(2) C1D 0.058(3) 0.053(3) 0.052(3) -0.020(3) 0.010(3) 0.011(3) C1E 0.059(4) 0.031(3) 0.058(4) -0.008(2) 0.002(3) 0.007(2) C1F 0.032(2) 0.032(2) 0.047(3) -0.003(2) 0.0046(19) -0.001(2) C1G 0.058(3) 0.044(3) 0.058(4) 0.003(3) 0.001(3) 0.003(2) C1H 0.084(5) 0.079(5) 0.076(5) 0.019(4) -0.006(4) 0.018(4) C1I 0.074(5) 0.097(5) 0.080(5) 0.031(4) 0.018(4) -0.010(4) C1J 0.061(4) 0.094(5) 0.057(4) -0.013(4) -0.008(3) -0.008(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 O11 2.018(3) . ? Pt1 S2 2.1839(12) . ? Pt1 S1 2.2595(13) . ? Pt1 Cl1 2.3276(14) . ? S1 C11 1.734(5) . ? S2 O2 1.457(4) . ? S2 C21 1.752(5) . ? S2 C22 1.775(5) . ? O11 C12 1.254(5) . ? O12 C12 1.329(5) . ? O12 C1A 1.464(5) . ? N11 C12 1.309(5) . ? N11 C11 1.345(6) . ? N12 C11 1.343(6) . ? N12 C13 1.465(6) . ? N12 C16 1.474(6) . ? C13 C14 1.511(8) . ? C14 O13 1.407(7) . ? O13 C15 1.418(7) . ? C15 C16 1.517(8) . ? C1A C1F 1.519(6) . ? C1A C1B 1.522(7) . ? C1B C1C 1.538(7) . ? C1C C1D 1.506(7) . ? C1C C1J 1.508(8) . ? C1D C1E 1.515(7) . ? C1E C1F 1.538(7) . ? C1F C1G 1.542(7) . ? C1G C1H 1.516(8) . ? C1G C1I 1.520(8) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O11 Pt1 S2 176.40(11) . . ? O11 Pt1 S1 92.66(10) . . ? S2 Pt1 S1 90.71(4) . . ? O11 Pt1 Cl1 86.00(10) . . ? S2 Pt1 Cl1 90.66(5) . . ? S1 Pt1 Cl1 178.15(6) . . ? C11 S1 Pt1 108.73(18) . . ? O2 S2 C21 108.4(3) . . ? O2 S2 C22 108.5(3) . . ? C21 S2 C22 101.1(3) . . ? O2 S2 Pt1 117.16(14) . . ? C21 S2 Pt1 111.26(19) . . ? C22 S2 Pt1 109.1(2) . . ? C12 O11 Pt1 130.7(3) . . ? C12 O12 C1A 120.1(3) . . ? C12 N11 C11 125.0(4) . . ? C11 N12 C13 125.8(4) . . ? C11 N12 C16 122.5(4) . . ? C13 N12 C16 111.2(4) . . ? N12 C11 N11 114.8(4) . . ? N12 C11 S1 115.3(4) . . ? N11 C11 S1 129.8(4) . . ? O11 C12 N11 132.6(4) . . ? O11 C12 O12 115.7(4) . . ? N11 C12 O12 111.7(4) . . ? N12 C13 C14 108.4(4) . . ? O13 C14 C13 112.5(5) . . ? C14 O13 C15 112.3(4) . . ? O13 C15 C16 111.3(5) . . ? N12 C16 C15 108.9(5) . . ? O12 C1A C1F 108.1(4) . . ? O12 C1A C1B 106.9(4) . . ? C1F C1A C1B 112.7(4) . . ? C1A C1B C1C 111.4(4) . . ? C1D C1C C1J 112.9(5) . . ? C1D C1C C1B 108.9(4) . . ? C1J C1C C1B 110.9(5) . . ? C1C C1D C1E 112.9(4) . . ? C1D C1E C1F 112.7(4) . . ? C1A C1F C1E 107.6(4) . . ? C1A C1F C1G 113.1(4) . . ? C1E C1F C1G 113.9(4) . . ? C1H C1G C1I 112.0(5) . . ? C1H C1G C1F 111.3(5) . . ? C1I C1G C1F 113.5(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1B C1A O12 C12 98.4(5) . . . . ? N11 C11 N12 C16 3.4(7) . . . . ? _diffrn_measured_fraction_theta_max 0.953 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.953 _refine_diff_density_max 0.499 _refine_diff_density_min -0.882 _refine_diff_density_rms 0.112 #===========================================================================END data_compound3 #(See text) _audit_creation_method SHELXL-97 _chemical_name_systematic ; Chlorodimethylsulfoxide(N,N-diethyl-N'-benzoylthioureato)platinum(II) ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C14 H21 Cl N2 O2 Pt S2' _chemical_formula_weight 543.99 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Triclinic' _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.7436(4) _cell_length_b 10.0717(5) _cell_length_c 11.5723(6) _cell_angle_alpha 76.2630(10) _cell_angle_beta 89.2070(10) _cell_angle_gamma 68.2050(10) _cell_volume 916.05(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 121 _cell_measurement_theta_min 6.45 _cell_measurement_theta_max 22.16 _exptl_crystal_description 'Plate' _exptl_crystal_colour 'Yellow' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas 'Not measured' _exptl_crystal_density_diffrn 1.972 _exptl_crystal_density_method 'Not measured' _exptl_crystal_F_000 524 _exptl_absorpt_coefficient_mu 8.039 _exptl_absorpt_correction_type 'Empirical' _exptl_absorpt_correction_T_min 0.197 _exptl_absorpt_correction_T_max 0.566 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector-Siemens SMART CCD 1K' _diffrn_measurement_method '/w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 'First 50 frames repeated after data collection' _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 'None' _diffrn_reflns_number 9904 _diffrn_reflns_av_R_equivalents 0.0365 _diffrn_reflns_av_sigmaI/netI 0.0434 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 5.75 _diffrn_reflns_theta_max 28.32 _reflns_number_total 4433 _reflns_number_gt 4074 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SMART' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP II (Johnson, 1976)' _computing_publication_material 'WORD' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc' _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+0.5450P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'Riding model' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4433 _refine_ls_number_parameters 204 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0343 _refine_ls_R_factor_gt 0.0299 _refine_ls_wR_factor_ref 0.0751 _refine_ls_wR_factor_gt 0.0725 _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_restrained_S_all 1.072 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt 0.20593(2) 0.085520(15) 0.363985(12) 0.03691(7) Uani 1 d . . . Cl1 Cl 0.2866(2) -0.06861(14) 0.55622(10) 0.0635(4) Uani 1 d . . . S2 S 0.11048(14) 0.27947(11) 0.43732(9) 0.0374(2) Uani 1 d . . . O2 O 0.0293(5) 0.4255(4) 0.3560(3) 0.0579(9) Uani 1 d . . . S1 S 0.12855(18) 0.22999(13) 0.17629(10) 0.0496(3) Uani 1 d . . . O11 O 0.2995(6) -0.1026(4) 0.3102(3) 0.0590(10) Uani 1 d . . . N11 N 0.3097(4) -0.0246(4) 0.1037(3) 0.0393(8) Uani 1 d . . . N12 N 0.1724(5) 0.1826(4) -0.0380(3) 0.0412(8) Uani 1 d . . . C21 C -0.0266(7) 0.2569(6) 0.5466(5) 0.0537(12) Uani 1 d . . . H21A H -0.0513 0.3332 0.5883 0.072(4) Uiso 1 calc R . . H21B H 0.0237 0.1622 0.6020 0.072(4) Uiso 1 calc R . . H21C H -0.1269 0.2631 0.5087 0.072(4) Uiso 1 calc R . . C22 C 0.2708(7) 0.2846(7) 0.5241(6) 0.0629(14) Uani 1 d . . . H22A H 0.3517 0.3039 0.4732 0.072(4) Uiso 1 calc R . . H22B H 0.3218 0.1913 0.5813 0.072(4) Uiso 1 calc R . . H22C H 0.2265 0.3614 0.5652 0.072(4) Uiso 1 calc R . . C11 C 0.2100(5) 0.1195(5) 0.0785(3) 0.0356(8) Uani 1 d . . . C12 C 0.3451(5) -0.1200(5) 0.2082(4) 0.0374(8) Uani 1 d . . . C13 C 0.0623(7) 0.3385(5) -0.0863(4) 0.0485(11) Uani 1 d . . . H13A H 0.1062 0.3800 -0.1571 0.072(4) Uiso 1 calc R . . H13B H 0.0613 0.3934 -0.0277 0.072(4) Uiso 1 calc R . . C14 C -0.1118(7) 0.3575(6) -0.1178(6) 0.0614(14) Uani 1 d . . . H14A H -0.1124 0.3065 -0.1780 0.072(4) Uiso 1 calc R . . H14B H -0.1779 0.4606 -0.1474 0.072(4) Uiso 1 calc R . . H14C H -0.1565 0.3174 -0.0479 0.072(4) Uiso 1 calc R . . C15 C 0.2364(7) 0.0959(6) -0.1264(4) 0.0475(10) Uani 1 d . . . H15A H 0.3528 0.0363 -0.1045 0.072(4) Uiso 1 calc R . . H15B H 0.2273 0.1633 -0.2038 0.072(4) Uiso 1 calc R . . C16 C 0.1470(8) -0.0049(6) -0.1373(5) 0.0574(13) Uani 1 d . . . H16A H 0.1684 -0.0809 -0.0646 0.072(4) Uiso 1 calc R . . H16B H 0.1858 -0.0491 -0.2024 0.072(4) Uiso 1 calc R . . H16C H 0.0303 0.0517 -0.1518 0.072(4) Uiso 1 calc R . . C1A C 0.4480(5) -0.2764(4) 0.2087(4) 0.0361(8) Uani 1 d . . . C1B C 0.4755(6) -0.3880(5) 0.3131(5) 0.0463(10) Uani 1 d . . . H1B H 0.4311 -0.3646 0.3825 0.072(4) Uiso 1 calc R . . C1C C 0.5687(7) -0.5337(6) 0.3139(6) 0.0615(14) Uani 1 d . . . H1C H 0.5868 -0.6076 0.3839 0.072(4) Uiso 1 calc R . . C1D C 0.6347(7) -0.5691(6) 0.2113(7) 0.0702(17) Uani 1 d . . . H1D H 0.6979 -0.6667 0.2119 0.072(4) Uiso 1 calc R . . C1E C 0.6065(7) -0.4591(7) 0.1076(6) 0.0673(16) Uani 1 d . . . H1E H 0.6499 -0.4836 0.0382 0.072(4) Uiso 1 calc R . . C1F C 0.5147(6) -0.3126(6) 0.1049(5) 0.0504(11) Uani 1 d . . . H1F H 0.4977 -0.2393 0.0346 0.072(4) Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt 0.05488(11) 0.02703(9) 0.02482(9) -0.00694(6) 0.00305(6) -0.01076(7) Cl1 0.1012(10) 0.0374(6) 0.0289(5) -0.0014(4) 0.0037(6) -0.0048(6) S2 0.0537(6) 0.0303(5) 0.0276(5) -0.0093(4) 0.0032(4) -0.0137(4) O2 0.094(3) 0.0307(16) 0.0366(17) -0.0051(13) -0.0003(17) -0.0120(16) S1 0.0795(8) 0.0306(5) 0.0277(5) -0.0070(4) -0.0010(5) -0.0087(5) O11 0.104(3) 0.0301(16) 0.0332(16) -0.0107(13) 0.0167(17) -0.0126(17) N11 0.0459(18) 0.0382(18) 0.0293(16) -0.0088(14) 0.0013(14) -0.0107(15) N12 0.057(2) 0.0356(18) 0.0277(17) -0.0049(14) 0.0012(15) -0.0160(16) C21 0.064(3) 0.047(3) 0.045(3) -0.011(2) 0.014(2) -0.015(2) C22 0.066(3) 0.072(4) 0.067(4) -0.032(3) 0.004(3) -0.035(3) C11 0.047(2) 0.036(2) 0.0261(18) -0.0093(16) 0.0028(15) -0.0173(17) C12 0.044(2) 0.034(2) 0.034(2) -0.0138(16) 0.0002(16) -0.0106(16) C13 0.074(3) 0.036(2) 0.029(2) -0.0004(17) -0.006(2) -0.019(2) C14 0.055(3) 0.052(3) 0.068(3) -0.008(3) 0.010(2) -0.013(2) C15 0.066(3) 0.052(3) 0.026(2) -0.0106(19) 0.0100(19) -0.024(2) C16 0.089(4) 0.055(3) 0.040(3) -0.023(2) 0.010(2) -0.034(3) C1A 0.0372(19) 0.0337(19) 0.038(2) -0.0142(16) -0.0016(15) -0.0106(15) C1B 0.052(2) 0.033(2) 0.047(2) -0.0069(18) -0.004(2) -0.0091(18) C1C 0.066(3) 0.037(2) 0.068(4) -0.009(2) -0.012(3) -0.006(2) C1D 0.060(3) 0.043(3) 0.102(5) -0.031(3) 0.000(3) -0.004(2) C1E 0.061(3) 0.064(4) 0.084(4) -0.045(3) 0.020(3) -0.015(3) C1F 0.051(2) 0.047(3) 0.053(3) -0.023(2) 0.011(2) -0.012(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt O11 2.010(3) . ? Pt S2 2.1885(10) . ? Pt S1 2.2586(11) . ? Pt Cl1 2.3337(11) . ? S2 O2 1.462(3) . ? S2 C22 1.759(5) . ? S2 C21 1.764(5) . ? S1 C11 1.735(4) . ? O11 C12 1.271(5) . ? N11 C12 1.312(6) . ? N11 C11 1.348(5) . ? N12 C11 1.335(5) . ? N12 C15 1.472(6) . ? N12 C13 1.477(6) . ? C12 C1A 1.495(5) . ? C13 C14 1.501(8) . ? C15 C16 1.520(7) . ? C1A C1B 1.394(7) . ? C1A C1F 1.396(6) . ? C1B C1C 1.386(7) . ? C1C C1D 1.379(9) . ? C1D C1E 1.379(10) . ? C1E C1F 1.386(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O11 Pt S2 175.38(10) . . ? O11 Pt S1 93.75(10) . . ? S2 Pt S1 90.87(4) . . ? O11 Pt Cl1 84.94(10) . . ? S2 Pt Cl1 90.44(4) . . ? S1 Pt Cl1 178.64(4) . . ? O2 S2 C22 108.2(3) . . ? O2 S2 C21 107.4(2) . . ? C22 S2 C21 101.0(3) . . ? O2 S2 Pt 119.13(15) . . ? C22 S2 Pt 109.2(2) . . ? C21 S2 Pt 110.36(18) . . ? C11 S1 Pt 107.71(14) . . ? C12 O11 Pt 128.7(3) . . ? C12 N11 C11 127.3(4) . . ? C11 N12 C15 120.6(4) . . ? C11 N12 C13 123.3(4) . . ? C15 N12 C13 116.1(3) . . ? N12 C11 N11 113.8(4) . . ? N12 C11 S1 117.4(3) . . ? N11 C11 S1 128.8(3) . . ? O11 C12 N11 130.3(4) . . ? O11 C12 C1A 113.7(4) . . ? N11 C12 C1A 116.0(4) . . ? N12 C13 C14 113.1(4) . . ? N12 C15 C16 113.8(4) . . ? C1B C1A C1F 119.4(4) . . ? C1B C1A C12 119.9(4) . . ? C1F C1A C12 120.7(4) . . ? C1C C1B C1A 120.3(5) . . ? C1D C1C C1B 120.1(6) . . ? C1C C1D C1E 119.7(5) . . ? C1D C1E C1F 121.2(5) . . ? C1E C1F C1A 119.3(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N11 C12 C1A C1F 6.2(6) . . . . ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 28.32 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 1.233 _refine_diff_density_min -1.249 _refine_diff_density_rms 0.133